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Force Field for the In-Plane Vibrations in Porphine
K. V. Berezin, O. D. Tatarenko, and V. V. Nechaev
Chernyshevsky State University, Saratov, 410026 Russia
Abstract: The normal vibration frequencies for porphine and its five isotopomers were calculated using the DFT/B3LYP method with a 6-31G** basis set. Force constants for the in-plane vibrations were scaled in independent internal coordinates. Symmetry coordinates were defined, and the force field for the in-plane vibrations in porphine was obtained in independent symmetry coordinates. The frequencies of the in-plane vibrations in porphine and its four isotopomers were completely assigned by analyzing special matrices and the distribution of potential energy.
English Translation Copyright © 2003 by MAIK “Nauka /Interperiodica” (Russia).
TRussian Journal of Physical Chemistry, Vol. 77, No. 1, 2003, pp. 115–120. Translated from Zhurnal Fizicheskoi Khimii, Vol. 77, No. 1, 2003, pp. 121–126. Original Russian Text Copyright © 2003 by Berezin, Tatarenko, Nechaev.



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